1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one

C21H30O4S — CID 58145544

IUPAC1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3
InChIKeyXKKNJSHLJNQCMU-UHFFFAOYSA-N
MW378.53 g/mol
LogP3.56
Rot. Bonds8

About 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one

1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one (PubChem CID 58145544) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
PubChem CID58145544
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3
InChIKeyXKKNJSHLJNQCMU-UHFFFAOYSA-N
XLogP3.56
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one (CID 58145544) is 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one is CC(=O)Cc1cccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1.
What is the InChIKey of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
The InChIKey is XKKNJSHLJNQCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4S/c1-15(2)26(24,25)14-17-7-9-20(10-8-17)21(23)13-19-6-4-5-18(12-19)11-16(3)22/h4-6,12,15,17,20H,7-11,13-14H2,1-3H3.
What are the key properties of 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one?
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one has a molecular weight of 378.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one is sourced from PubChem (CID 58145544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).